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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Sortase family protein' and Ligand = 'BDBM50196046'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sortase family protein


(Staphylococcus aureus)		BDBM50196046
PNG
(CHEMBL3922106)
Show SMILES [H][C@@]12CCCN1C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@]1([H])CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@@]4([H])C(=O)N4CCC[C@@]4([H])C(=O)N1)cc(CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)NCC(N)=O)c3 |r|
Show InChI InChI=1S/C67H101N17O17S3/c1-6-35(4)54-63(97)75-41(21-34(2)3)64(98)83-19-9-13-49(83)66(100)82-18-8-12-48(82)62(96)79-46-33-104-30-39-23-37(22-38(24-39)29-103-32-45(77-55(89)36(5)68)60(94)76-43(27-85)58(92)80-54)28-102-31-44(56(90)72-26-53(71)88)78-57(91)40(15-16-51(69)86)73-61(95)47-11-7-17-81(47)67(101)50-14-10-20-84(50)65(99)42(25-52(70)87)74-59(46)93/h22-24,34-36,40-50,54,85H,6-21,25-33,68H2,1-5H3,(H2,69,86)(H2,70,87)(H2,71,88)(H,72,90)(H,73,95)(H,74,93)(H,75,97)(H,76,94)(H,77,89)(H,78,91)(H,79,96)(H,80,92)/t35-,36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.11E+4n/an/an/an/an/an/an/an/a



Ecole Polytechnique F�d�rale de Lausanne

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-biotinylated SrtA expressed in Escherichia coli XL1-blue using Dabcyl-LPETG-Edans as substrate assessed as r...

ACS Med Chem Lett 7: 606-11 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00045
BindingDB Entry DOI: 10.7270/Q24M96G7
More data for this
Ligand-Target Pair